Misc.

Apr, 1998

An investigation of dynamical density functional theory for solvation in simple mixtures

JOURNAL OF CHEMICAL PHYSICS
  • A Yoshimori
  • ,
  • TJF Day
  • ,
  • GN Patey

Volume
108
Number
15
First page
6378
Last page
6386
Language
English
Publishing type
DOI
10.1063/1.476044
Publisher
AMER INST PHYSICS

Linear and nonlinear versions of time dependent density functional theory are solved for a single solute particle in a simple binary solvent. All particles interact with Lennard-Jones potentials. The theoretical results are compared with molecular dynamics calculations. It is shown that the nonlinear theory is necessary in order to obtain a good quantitative description of selective solvation dynamics. The linear theory is only of qualitative value. Also, attention is drawn to a previously little appreciated problem which arises when one attempts to compare time dependent density functional theory with computer simulation or experimental results. The difficulty involves matching the theoretical and absolute time scales and is discussed in detail in this paper. (C) 1998 American Institute of Physics. [S0021-9606(98)50615-0].

Link information
DOI
https://doi.org/10.1063/1.476044
CiNii Articles
http://ci.nii.ac.jp/naid/80010239181
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000073073700034&DestApp=WOS_CPL
ID information
  • DOI : 10.1063/1.476044
  • ISSN : 0021-9606
  • CiNii Articles ID : 80010239181
  • Web of Science ID : WOS:000073073700034

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